Detailed information for compound 1742066

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1770.87 | Formula: C80H107N17O27S
  • H donors: 22 H acceptors: 26 LogP: -0.4 Rotable bonds: 43
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=O)c2ccccc2SC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O[C@@H]1C)CC(=O)c1ccccc1N)[C@@H](CC(=O)O)C)CO)CC(=O)O)CC(=O)O)CC(=O)N)Cc1c[nH]c2c1cccc2
  • InChi: 1S/C80H107N17O27S/c1-6-7-8-9-10-11-12-27-60(101)89-50(30-43-36-84-48-24-17-14-20-44(43)48)74(117)92-51(32-59(82)100)75(118)94-54(35-66(110)111)76(119)97-68-42(4)124-80(123)55(31-57(99)45-21-13-16-23-47(45)81)95-79(122)67(40(2)29-63(104)105)96-77(120)56(39-98)90-62(103)37-85-71(114)52(33-64(106)107)91-69(112)41(3)87-73(116)53(34-65(108)109)93-72(115)49(88-61(102)38-86-78(68)121)25-19-28-83-70(113)46-22-15-18-26-58(46)125-5/h13-18,20-24,26,36,40-42,49-56,67-68,84,98H,6-12,19,25,27-35,37-39,81H2,1-5H3,(H2,82,100)(H,83,113)(H,85,114)(H,86,121)(H,87,116)(H,88,102)(H,89,101)(H,90,103)(H,91,112)(H,92,117)(H,93,115)(H,94,118)(H,95,122)(H,96,120)(H,97,119)(H,104,105)(H,106,107)(H,108,109)(H,110,111)/t40-,41-,42-,49+,50+,51+,52+,53+,54+,55+,56-,67+,68+/m1/s1
  • InChiKey: AVFGAJBGABVJSU-JWXNFZIQSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0612 0.4101 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.102 0.7443 1
Plasmodium falciparum metacaspase 1 0.0612 0.4101 0.5
Plasmodium vivax hypothetical protein, conserved 0.0612 0.4101 0.5
Echinococcus multilocularis caspase 8 0.0612 0.4101 0.3559
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0612 0.4101 0.3805
Trypanosoma cruzi metacaspase, putative 0.0612 0.4101 0.5
Echinococcus granulosus caspase 8 0.0612 0.4101 0.3559
Loa Loa (eye worm) hypothetical protein 0.102 0.7443 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Echinococcus granulosus caspase 3 0.0719 0.4976 0.4515
Echinococcus multilocularis caspase 0.1331 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.1331 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0612 0.4101 0.5
Echinococcus granulosus caspase 0.1331 1 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0612 0.4101 0.5
Trypanosoma brucei metacaspase MCA3 0.0612 0.4101 0.5
Echinococcus granulosus caspase 2 0.102 0.7443 0.7208
Trypanosoma brucei metacaspase MCA2 0.0612 0.4101 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0135 0.0189 0.0253
Trypanosoma cruzi metacaspase, putative 0.0612 0.4101 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.1331 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Leishmania major metacaspase, putative 0.0612 0.4101 0.5
Trypanosoma brucei metacaspase 5, putative 0.0612 0.4101 0.5
Plasmodium vivax metacaspase 1, putative 0.0612 0.4101 0.5
Echinococcus multilocularis apoptotic protease activating factor 1 0.0407 0.2419 0.1723
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Loa Loa (eye worm) hypothetical protein 0.0612 0.4101 0.551
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0612 0.4101 0.5
Echinococcus multilocularis caspase 2 0.102 0.7443 0.7208
Schistosoma mansoni hypothetical protein 0.0407 0.2419 0.2039
Trypanosoma cruzi metacaspase, putative 0.0612 0.4101 0.5
Loa Loa (eye worm) hypothetical protein 0.0407 0.2419 0.325
Brugia malayi Cell death protein 3 precursor 0.102 0.7443 1
Echinococcus granulosus apoptotic protease activating factor 1 0.0407 0.2419 0.1723
Schistosoma mansoni caspase-3 (C14 family) 0.1331 1 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Brugia malayi hypothetical protein 0.0407 0.2419 0.2391
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0612 0.4101 0.5
Trypanosoma brucei Metacaspase-4 0.0612 0.4101 0.5
Trypanosoma brucei metacaspase 0.0612 0.4101 0.5
Trypanosoma cruzi metacaspase, putative 0.0612 0.4101 0.5
Trypanosoma cruzi metacaspase 5, putative 0.0612 0.4101 0.5
Plasmodium falciparum metacaspase-like protein 0.0612 0.4101 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Echinococcus multilocularis caspase 3 0.0719 0.4976 0.4515
Trichomonas vaginalis conserved hypothetical protein 0.0612 0.4101 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.102 0.7443 0.7314
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0612 0.4101 0.4938

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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